ChemSpider 2D Image | 2-(4-Cyclohexylphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide | C25H27N5O2S

2-(4-Cyclohexylphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

  • Molecular FormulaC25H27N5O2S
  • Average mass461.579 Da
  • Monoisotopic mass461.188538 Da
  • ChemSpider ID12900353

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(4-Cyclohexylphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Cyclohexylphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Cyclohexylphénoxy)-N-[2-méthyl-5-(3-méthyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-cyclohexylphenoxy)-N-[2-methyl-5-(3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]- [ACD/Index Name]
2-(4-Cyclohexyl-phenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenyl]-acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 130.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4529.31
ACD/KOC (pH 5.5): 14407.19
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4529.34
ACD/KOC (pH 7.4): 14407.29
Polar Surface Area: 110 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 338.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 1.54E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01179
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02606 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.564E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -15.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0339
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8422  (months      )
   Biowin4 (Primary Survey Model) :   3.2587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0605
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6208
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.05E-011 Pa (1.54E-013 mm Hg)
  Log Koa (Koawin est  ): 21.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+005 
       Octanol/air (Koa) model:  3.48E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8155 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.297E+005
      Log Koc:  5.968 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.834 (BCF = 6821)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.387E+013  hours   (3.911E+012 days)
    Half-Life from Model Lake : 1.024E+015  hours   (4.267E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000489        3.18         1000       
   Water     2.69            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  45.3            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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